============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 -17.476 -1.846 -10.324 -99.200 -91.000 HIS 6 0.900 -17.622 -3.387 2.002 -99.200 -91.000 TYR 10 0.840 -16.980 4.214 -0.878 -99.200 -91.000 HIS 13 0.900 -14.375 10.334 -6.393 -99.200 -91.000 HIS 14 0.900 -8.416 7.236 0.391 -99.200 -91.000 PHE 19 1.000 -3.570 4.094 -9.977 -99.200 -91.000 PHE 20 1.000 1.289 11.769 -9.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z0qA7 ASP 1 HA 0.03 -0.01 0.16 -0.75 4.63 4.07 1z0qA7 ASP 1 HB3 0.02 0.04 -0.13 -0.04 2.70 2.59 1z0qA7 ASP 1 HB2 0.00 -0.01 0.02 -0.04 2.71 2.69 1z0qA7 ALA 2 H 0.07 0.18 -0.07 -0.55 8.40 8.03 1z0qA7 ALA 2 HA 0.13 -0.08 0.46 -0.75 4.34 4.10 1z0qA7 ALA 2 HB3 0.10 0.02 0.05 -0.04 1.41 1.53 1z0qA7 GLU 3 H 0.19 -0.14 0.24 -0.55 8.60 8.34 1z0qA7 GLU 3 HA 0.12 0.39 0.93 -0.75 4.29 4.98 1z0qA7 GLU 3 HB3 0.15 -0.11 0.13 -0.04 1.99 2.13 1z0qA7 GLU 3 HG3 0.05 0.10 0.17 -0.04 2.34 2.62 1z0qA7 GLU 3 HB2 0.12 0.00 0.02 -0.04 2.09 2.19 1z0qA7 GLU 3 HG2 0.05 0.03 0.07 -0.04 2.34 2.44 1z0qA7 PHE 4 H 0.28 0.14 0.09 -0.55 8.34 8.29 1z0qA7 PHE 4 HA 0.03 0.08 0.29 -0.75 4.62 4.26 1z0qA7 PHE 4 HB3 0.02 0.05 0.03 -0.04 3.06 3.12 1z0qA7 PHE 4 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.16 1z0qA7 PHE 4 HE2 0.00 0.02 -0.00 -0.04 7.38 7.36 1z0qA7 PHE 4 HZ -0.00 0.02 0.00 -0.04 7.32 7.30 1z0qA7 PHE 4 HB2 0.03 0.20 -0.57 -0.04 3.15 2.77 1z0qA7 ARG 5 H 0.21 0.12 -1.34 -0.55 8.46 6.90 1z0qA7 ARG 5 HA 0.10 0.25 0.88 -0.75 4.34 4.82 1z0qA7 ARG 5 HB3 0.14 0.11 0.05 -0.04 1.80 2.06 1z0qA7 ARG 5 HG3 0.09 0.00 0.05 -0.04 1.67 1.77 1z0qA7 ARG 5 HD3 0.10 0.02 -0.02 -0.04 3.22 3.28 1z0qA7 ARG 5 HB2 0.10 0.04 0.04 -0.04 1.90 2.04 1z0qA7 ARG 5 HG2 0.19 -0.02 -0.42 -0.04 1.67 1.38 1z0qA7 ARG 5 HD2 0.07 0.01 0.00 -0.04 3.22 3.26 1z0qA7 HIS 6 H 0.24 -0.30 -0.12 -0.55 8.41 7.69 1z0qA7 HIS 6 HA 0.13 0.33 0.92 -0.75 4.63 5.25 1z0qA7 HIS 6 HB3 0.07 0.04 -0.05 -0.04 3.20 3.22 1z0qA7 HIS 6 HD2 -0.00 0.03 -0.02 -0.04 6.97 6.93 1z0qA7 HIS 6 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 1z0qA7 HIS 6 HB2 0.07 -0.05 0.00 -0.04 3.26 3.25 1z0qA7 ASP 7 H 0.24 -0.25 -0.07 -0.55 8.40 7.77 1z0qA7 ASP 7 HA 0.43 0.27 0.84 -0.75 4.63 5.42 1z0qA7 ASP 7 HB3 0.15 0.20 -0.02 -0.04 2.70 2.99 1z0qA7 ASP 7 HB2 0.14 0.02 0.11 -0.04 2.71 2.94 1z0qA7 SER 8 H 0.08 0.15 -0.08 -0.55 8.46 8.07 1z0qA7 SER 8 HA -0.17 0.15 0.81 -0.75 4.49 4.52 1z0qA7 SER 8 HB3 -0.24 0.13 0.02 -0.04 3.93 3.80 1z0qA7 SER 8 HB2 -0.12 -0.19 -0.26 -0.04 3.95 3.34 1z0qA7 GLY 9 H -0.86 0.19 0.03 -0.55 8.43 7.24 1z0qA7 GLY 9 HA2 -0.41 0.19 0.50 -0.51 4.01 3.78 1z0qA7 GLY 9 HA3 -0.75 0.13 0.36 -0.51 4.01 3.25 1z0qA7 TYR 10 H -0.19 -0.16 -0.97 -0.55 8.29 6.41 1z0qA7 TYR 10 HA 0.14 0.13 0.38 -0.75 4.56 4.46 1z0qA7 TYR 10 HB3 0.04 0.15 0.12 -0.04 2.98 3.25 1z0qA7 TYR 10 HD2 0.02 -0.04 -0.08 -0.04 7.15 7.01 1z0qA7 TYR 10 HE2 -0.01 -0.01 -0.32 -0.04 6.85 6.46 1z0qA7 TYR 10 HB2 0.07 0.05 -0.12 -0.04 3.06 3.01 1z0qA7 GLU 11 H 0.35 -0.12 -0.18 -0.55 8.60 8.11 1z0qA7 GLU 11 HA 0.21 0.19 0.33 -0.75 4.29 4.26 1z0qA7 GLU 11 HB3 0.07 -0.03 -0.15 -0.04 1.99 1.84 1z0qA7 GLU 11 HG3 0.10 0.09 -0.05 -0.04 2.34 2.45 1z0qA7 GLU 11 HB2 0.21 -0.20 -0.15 -0.04 2.09 1.91 1z0qA7 GLU 11 HG2 0.10 -0.02 -0.14 -0.04 2.34 2.24 1z0qA7 VAL 12 H -0.00 0.16 -0.02 -0.55 8.24 7.83 1z0qA7 VAL 12 HA 0.07 0.08 0.28 -0.75 4.13 3.82 1z0qA7 VAL 12 HB -0.08 -0.00 0.13 -0.04 2.12 2.13 1z0qA7 VAL 12 HG13 -0.22 0.06 -0.08 -0.04 0.97 0.68 1z0qA7 VAL 12 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 1z0qA7 HIS 13 H 0.12 -0.16 -1.24 -0.55 8.41 6.58 1z0qA7 HIS 13 HA 0.04 0.13 0.49 -0.75 4.63 4.53 1z0qA7 HIS 13 HB3 0.05 0.05 0.01 -0.04 3.20 3.26 1z0qA7 HIS 13 HD2 0.00 0.03 -0.04 -0.04 6.97 6.92 1z0qA7 HIS 13 HE1 -0.04 0.02 -0.04 -0.04 7.75 7.65 1z0qA7 HIS 13 HB2 0.04 -0.17 -0.09 -0.04 3.26 3.01 1z0qA7 HIS 14 H 0.30 1.02 0.27 -0.55 8.41 9.45 1z0qA7 HIS 14 HA 0.08 -0.02 0.39 -0.75 4.63 4.32 1z0qA7 HIS 14 HB3 0.09 -0.00 0.09 -0.04 3.20 3.33 1z0qA7 HIS 14 HD2 0.05 -0.12 0.09 -0.04 6.97 6.95 1z0qA7 HIS 14 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 1z0qA7 HIS 14 HB2 0.12 0.13 0.17 -0.04 3.26 3.63 1z0qA7 GLN 15 H 0.21 0.57 -0.39 -0.55 8.47 8.32 1z0qA7 GLN 15 HA 0.15 -0.14 0.25 -0.75 4.36 3.86 1z0qA7 GLN 15 HB3 0.19 0.03 -0.03 -0.04 2.02 2.17 1z0qA7 GLN 15 HG3 0.17 0.22 -0.24 -0.04 2.39 2.50 1z0qA7 GLN 15 HE21 -0.17 -0.04 -0.04 -0.04 6.97 6.69 1z0qA7 GLN 15 HE22 0.13 -0.06 0.00 -0.04 7.69 7.73 1z0qA7 GLN 15 HB2 0.46 -0.10 -0.00 -0.04 2.15 2.46 1z0qA7 GLN 15 HG2 0.17 -0.16 -0.02 -0.04 2.40 2.35 1z0qA7 LYS 16 H 0.18 1.82 -0.39 -0.55 8.42 9.48 1z0qA7 LYS 16 HA 0.09 -0.02 0.37 -0.75 4.32 4.01 1z0qA7 LYS 16 HB3 0.10 -0.11 0.06 -0.04 1.79 1.81 1z0qA7 LYS 16 HG3 0.07 -0.03 -0.12 -0.04 1.46 1.34 1z0qA7 LYS 16 HD3 0.06 0.04 0.11 -0.04 1.68 1.86 1z0qA7 LYS 16 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1z0qA7 LYS 16 HB2 0.10 0.12 0.12 -0.04 1.87 2.18 1z0qA7 LYS 16 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.39 1z0qA7 LYS 16 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 1z0qA7 LYS 16 HE2 0.12 0.01 0.03 -0.04 2.99 3.11 1z0qA7 LEU 17 H 0.16 0.24 -0.23 -0.55 8.37 8.00 1z0qA7 LEU 17 HA 0.23 0.18 1.04 -0.75 4.35 5.05 1z0qA7 LEU 17 HB3 0.11 -0.03 0.07 -0.04 1.64 1.75 1z0qA7 LEU 17 HG 0.17 0.04 0.08 -0.04 1.64 1.89 1z0qA7 LEU 17 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1z0qA7 LEU 17 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1z0qA7 LEU 17 HB2 0.11 0.03 0.03 -0.04 1.64 1.78 1z0qA7 VAL 18 H 0.14 0.24 0.10 -0.55 8.24 8.17 1z0qA7 VAL 18 HA 0.06 -0.04 0.33 -0.75 4.13 3.72 1z0qA7 VAL 18 HB -0.01 0.04 -0.10 -0.04 2.12 2.01 1z0qA7 VAL 18 HG13 -0.11 0.00 -0.01 -0.04 0.97 0.81 1z0qA7 VAL 18 HG23 0.07 -0.05 -0.16 -0.04 0.95 0.77 1z0qA7 PHE 19 H 0.26 0.57 -0.46 -0.55 8.34 8.16 1z0qA7 PHE 19 HA 0.03 -0.01 0.35 -0.75 4.62 4.24 1z0qA7 PHE 19 HB3 0.02 0.01 0.03 -0.04 3.06 3.08 1z0qA7 PHE 19 HD2 -0.00 -0.03 -0.16 -0.04 7.28 7.05 1z0qA7 PHE 19 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.28 1z0qA7 PHE 19 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 1z0qA7 PHE 19 HB2 0.04 0.23 0.04 -0.04 3.15 3.41 1z0qA7 PHE 20 H 0.36 0.38 0.08 -0.55 8.34 8.60 1z0qA7 PHE 20 HA 0.14 0.01 0.40 -0.75 4.62 4.42 1z0qA7 PHE 20 HB3 0.06 -0.05 0.04 -0.04 3.06 3.07 1z0qA7 PHE 20 HD2 0.04 -0.01 0.14 -0.04 7.28 7.41 1z0qA7 PHE 20 HE2 0.02 -0.00 0.04 -0.04 7.38 7.40 1z0qA7 PHE 20 HZ 0.01 0.00 0.03 -0.04 7.32 7.32 1z0qA7 PHE 20 HB2 0.08 0.13 0.30 -0.04 3.15 3.62 1z0qA7 ALA 21 H 0.20 0.39 -0.45 -0.55 8.40 8.00 1z0qA7 ALA 21 HA 0.09 0.12 0.74 -0.75 4.34 4.53 1z0qA7 ALA 21 HB3 0.04 -0.03 0.09 -0.04 1.41 1.46 1z0qA7 GLU 22 H 0.07 0.66 0.15 -0.55 8.60 8.94 1z0qA7 GLU 22 HA -0.03 -0.16 0.52 -0.75 4.29 3.87 1z0qA7 GLU 22 HB3 -0.24 0.00 -0.00 -0.04 1.99 1.71 1z0qA7 GLU 22 HG3 -0.08 -0.01 0.03 -0.04 2.34 2.23 1z0qA7 GLU 22 HB2 -0.09 0.15 -0.03 -0.04 2.09 2.07 1z0qA7 GLU 22 HG2 -0.12 0.01 -0.11 -0.04 2.34 2.08 1z0qA7 ASP 23 H 0.11 0.26 -0.46 -0.55 8.40 7.76 1z0qA7 ASP 23 HA 0.01 0.17 0.83 -0.75 4.63 4.89 1z0qA7 ASP 23 HB3 0.15 0.01 -0.00 -0.04 2.70 2.82 1z0qA7 ASP 23 HB2 0.24 0.12 -0.03 -0.04 2.71 2.99 1z0qA7 VAL 24 H 0.14 0.41 0.03 -0.55 8.24 8.27 1z0qA7 VAL 24 HA 0.08 0.04 0.43 -0.75 4.13 3.93 1z0qA7 VAL 24 HB 0.16 0.14 0.26 -0.04 2.12 2.64 1z0qA7 VAL 24 HG13 0.06 -0.01 0.29 -0.04 0.97 1.26 1z0qA7 VAL 24 HG23 0.05 0.01 0.00 -0.04 0.95 0.97 1z0qA7 GLY 25 H 0.04 0.32 0.42 -0.55 8.43 8.66 1z0qA7 GLY 25 HA2 0.01 0.03 0.29 -0.51 4.01 3.84 1z0qA7 GLY 25 HA3 0.02 -0.01 0.30 -0.51 4.01 3.80 1z0qA7 SER 26 H 0.02 -0.00 -1.32 -0.55 8.46 6.60 1z0qA7 SER 26 HA -0.00 -0.04 0.14 -0.75 4.49 3.83 1z0qA7 SER 26 HB3 -0.00 0.14 -0.37 -0.04 3.93 3.66 1z0qA7 SER 26 HB2 -0.02 0.00 -0.09 -0.04 3.95 3.81 1z0qA7 ASN 27 H 0.02 0.34 0.07 -0.55 8.53 8.42 1z0qA7 ASN 27 HA 0.01 0.08 0.29 -0.75 4.76 4.38 1z0qA7 ASN 27 HB3 0.00 -0.18 0.16 -0.04 2.79 2.73 1z0qA7 ASN 27 HD21 -0.02 -0.09 0.06 -0.04 7.03 6.94 1z0qA7 ASN 27 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 1z0qA7 ASN 27 HB2 0.02 0.03 0.32 -0.04 2.88 3.21 1z0qA7 LYS 28 H 0.00 -0.17 0.01 -0.55 8.42 7.71 1z0qA7 LYS 28 HA -0.00 0.33 0.74 -0.75 4.32 4.63 1z0qA7 LYS 28 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.68 1z0qA7 LYS 28 HG3 -0.00 -0.04 -0.13 -0.04 1.46 1.24 1z0qA7 LYS 28 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 1z0qA7 LYS 28 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.85 1z0qA7 LYS 28 HB2 -0.00 -0.08 -0.00 -0.04 1.87 1.74 1z0qA7 LYS 28 HG2 -0.00 0.42 -0.19 -0.04 1.46 1.65 1z0qA7 LYS 28 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 1z0qA7 LYS 28 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 1z0qA7 GLY 29 H 0.00 0.06 0.07 -0.55 8.43 8.01 1z0qA7 GLY 29 HA2 -0.01 0.10 0.34 -0.51 4.01 3.93 1z0qA7 GLY 29 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 1z0qA7 ALA 30 H -0.01 0.14 -0.42 -0.55 8.40 7.56 1z0qA7 ALA 30 HA -0.05 0.05 0.33 -0.75 4.34 3.92 1z0qA7 ALA 30 HB3 -0.03 0.03 0.04 -0.04 1.41 1.42 1z0qA7 ILE 31 H -0.02 0.62 -1.01 -0.55 8.25 7.29 1z0qA7 ILE 31 HA -0.02 0.14 0.83 -0.75 4.18 4.38 1z0qA7 ILE 31 HB -0.01 0.13 0.09 -0.04 1.89 2.06 1z0qA7 ILE 31 HG13 -0.01 -0.18 -0.40 -0.04 1.21 0.58 1z0qA7 ILE 31 HG23 -0.01 -0.04 0.10 -0.04 0.93 0.94 1z0qA7 ILE 31 HD13 -0.00 0.10 0.02 -0.04 0.88 0.95 1z0qA7 ILE 31 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 1z0qA7 ILE 32 H -0.02 0.96 -0.05 -0.55 8.25 8.59 1z0qA7 ILE 32 HA -0.01 0.00 0.32 -0.75 4.18 3.74 1z0qA7 ILE 32 HB -0.04 0.12 0.11 -0.04 1.89 2.04 1z0qA7 ILE 32 HG13 -0.02 -0.07 0.14 -0.04 1.21 1.21 1z0qA7 ILE 32 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 1z0qA7 ILE 32 HD13 -0.06 -0.04 0.03 -0.04 0.88 0.77 1z0qA7 ILE 32 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.42 1z0qA7 GLY 33 H -0.02 0.17 -0.78 -0.55 8.43 7.26 1z0qA7 GLY 33 HA2 -0.01 0.00 0.22 -0.51 4.01 3.71 1z0qA7 GLY 33 HA3 -0.01 0.10 0.19 -0.51 4.01 3.78 1z0qA7 LEU 34 H -0.01 0.82 -0.44 -0.55 8.37 8.20 1z0qA7 LEU 34 HA -0.01 0.02 0.36 -0.75 4.35 3.97 1z0qA7 LEU 34 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.52 1z0qA7 LEU 34 HG -0.00 -0.04 0.09 -0.04 1.64 1.65 1z0qA7 LEU 34 HD13 -0.01 0.01 0.04 -0.04 0.93 0.94 1z0qA7 LEU 34 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1z0qA7 LEU 34 HB2 -0.01 0.25 0.10 -0.04 1.64 1.94 1z0qA7 MET 35 H -0.01 1.00 -0.40 -0.55 8.47 8.52 1z0qA7 MET 35 HA -0.00 0.10 0.72 -0.75 4.52 4.58 1z0qA7 MET 35 HB3 -0.00 -0.20 0.08 -0.04 2.03 1.87 1z0qA7 MET 35 HG3 -0.00 0.05 0.02 -0.04 2.56 2.59 1z0qA7 MET 35 HE3 0.01 0.02 0.01 -0.04 2.10 2.10 1z0qA7 MET 35 HB2 -0.01 0.32 0.02 -0.04 2.15 2.45 1z0qA7 MET 35 HG2 -0.00 0.02 -0.04 -0.04 2.63 2.57 1z0qA7 VAL 36 H -0.01 1.08 -0.22 -0.55 8.24 8.55 1z0qA7 VAL 36 HA -0.01 -0.15 0.29 -0.75 4.13 3.50 1z0qA7 VAL 36 HB -0.01 -0.04 0.03 -0.04 2.12 2.06 1z0qA7 VAL 36 HG13 -0.01 -0.07 0.10 -0.04 0.97 0.95 1z0qA7 VAL 36 HG23 -0.01 -0.07 -0.01 -0.04 0.95 0.82 1z0qA7 GLY 37 H -0.00 0.09 -0.60 -0.55 8.43 7.37 1z0qA7 GLY 37 HA2 -0.00 0.10 0.57 -0.51 4.01 4.17 1z0qA7 GLY 37 HA3 -0.00 -0.02 0.24 -0.51 4.01 3.72 1z0qA7 GLY 38 H -0.00 -0.02 -0.11 -0.55 8.43 7.75 1z0qA7 GLY 38 HA2 0.00 0.14 0.68 -0.51 4.01 4.32 1z0qA7 GLY 38 HA3 0.00 -0.12 0.43 -0.51 4.01 3.82 1z0qA7 VAL 39 H 0.00 0.02 0.17 -0.55 8.24 7.88 1z0qA7 VAL 39 HA 0.01 0.01 0.35 -0.75 4.13 3.74 1z0qA7 VAL 39 HB 0.01 -0.09 0.09 -0.04 2.12 2.08 1z0qA7 VAL 39 HG13 0.01 0.03 -0.03 -0.04 0.97 0.95 1z0qA7 VAL 39 HG23 0.02 -0.03 0.06 -0.04 0.95 0.96 1z0qA7 VAL 40 H -0.00 0.41 -1.00 -0.55 8.24 7.11 1z0qA7 VAL 40 HA -0.00 -0.02 0.21 -0.75 4.13 3.57 1z0qA7 VAL 40 HB 0.00 0.12 -0.44 -0.04 2.12 1.76 1z0qA7 VAL 40 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1z0qA7 VAL 40 HG23 -0.00 -0.06 0.09 -0.04 0.95 0.94 1z0qA7 ILE 41 H -0.01 0.07 0.07 -0.55 8.25 7.84 1z0qA7 ILE 41 HA -0.01 0.03 0.20 -0.75 4.18 3.64 1z0qA7 ILE 41 HB -0.01 0.02 0.13 -0.04 1.89 1.99 1z0qA7 ILE 41 HG13 -0.01 -0.01 0.02 -0.04 1.21 1.17 1z0qA7 ILE 41 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1z0qA7 ILE 41 HD13 -0.01 0.02 0.03 -0.04 0.88 0.87 1z0qA7 ILE 41 HG12 -0.01 -0.10 0.09 -0.04 1.49 1.43 1z0qA7 ALA 42 H -0.01 0.09 0.02 -0.55 8.40 7.95 1z0qA7 ALA 42 HA 0.01 0.02 0.17 -0.75 4.34 3.78 1z0qA7 ALA 42 HB3 0.01 0.02 -0.13 -0.04 1.41 1.27